210 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.361552 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.1180481070 ------------------ Nuclear repulsion energy = 0.3207134610 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.099 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9567886714 | -0.6787992642 | 1.000000 | | 2 | -0.9722001235 | -0.6599943581 | 0.024698 | | 3 | -0.9740134116 | -0.6528140801 | 0.008790 | | 4 | -0.9742551533 | -0.6501699861 | 0.003240 | | 5 | -0.9742919459 | -0.6492008079 | 0.001243 | | 6 | -0.9742982855 | -0.6488444304 | 0.000498 | | 7 | -0.9742994908 | -0.6487127428 | 0.000215 | | 8 | -0.9742997359 | -0.6486638375 | 0.000096 | | 9 | -0.9742997878 | -0.6486455898 | 0.000043 | | 10 | -0.9742997991 | -0.6486387522 | 0.000020 | | 11 | -0.9742998015 | -0.6486361801 | 0.000009 | | 12 | -0.9742998021 | -0.6486352093 | 0.000004 | | 13 | -0.9742998022 | -0.6486348418 | 0.000002 | | 14 | -0.9742998022 | -0.6486347022 | 0.000001 | | 15 | -0.9742998022 | -0.6486346491 | 0.000000 | | 16 | -0.9742998022 | -0.6486346289 | 0.000000 | | 17 | -0.9742998022 | -0.6486346212 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5827853661 au One-electron a energy: -1.5827853661 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0815785372 au Kinetic a energy: 1.0815785372 au Kinetic b energy: 0.0000000000 au Potential energy: -2.6643639033 au Potential a energy: -2.6643639033 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2877721029 au Two-electron aa energy: 0.2877721029 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9364067240 au Hartree aa energy: 0.9364067240 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6486346212 au Exchange a energy: -0.6486346212 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2950132632 au Nuclear repulsion: 0.3207134610 au UHF energy: -0.9742998022 au ------------------------------------------------- UHF HOMO a energy: -11.162646 eV UHF LUMO a energy: 6.176565 eV UHF HOMOa-LUMOa gap: 17.339212 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.120958 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.70141910 -0.76598471 0.09365865 0.00204514 0.00000000 2 -0.00402734 -0.00016214 0.17478945 0.18830673 0.00000000 3 -0.02193964 -0.02030054 -1.79710617 -1.85531151 0.00000000 4 -0.07033835 -0.11208077 1.19978475 2.20606457 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33771508 6 0.00000000 0.00000000 0.00000000 0.00000000 0.32429843 7 -0.00392200 0.00057738 -0.06019378 0.08927636 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.21461311 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.16635931 10 0.02085639 0.00626505 0.21676741 -0.33023413 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67090675 12 0.00000000 0.00000000 0.00000000 0.00000000 0.64425316 13 0.00164406 0.01152281 -0.11494964 0.13496191 0.00000000 14 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063065 17 0.00047364 -0.00055632 0.01683678 0.01462060 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060560 19 0.00065845 -0.00030819 0.01542739 0.01704933 0.00000000 20 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00381020 23 0.00037734 -0.00131694 0.18772845 0.19189093 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365883 25 0.00364455 0.00042715 0.20357749 0.17787817 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.49249657 27 0.00000000 0.00000000 0.00000000 0.00000000 0.21150109 28 -0.00325023 -0.00044754 -0.03661035 0.06008129 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 2.01922261 1.57549064 -0.87470589 -0.09284568 0.41932963 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 2.01922261 1.57549064 -0.87470589 -0.09284568 0.41932963 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 4.28776634 3.50959286 -1.04182849 -0.25862928 0.65545906 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.59702147 2 -0.41021969 3 0.22698459 4 0.26435300 5 0.40020737 6 0.40020737 7 0.51602078 8 0.59626323 9 0.59626323 10 0.88441026 11 1.12283404 12 1.17625481 13 1.59350618 14 1.74368112 15 1.74368112 16 1.88760144 17 1.88760144 18 1.89280619 19 1.89280619 20 1.97598799 21 1.97598799 22 2.15419903 23 2.15419903 24 2.16701946 25 2.38705868 26 2.57106890 27 2.57106890 28 3.01889350 29 3.07250973 30 3.42332729 31 4.37396413 32 4.37396413 33 4.50585721 34 4.50585721 35 4.61544267 36 4.74949670 37 5.77719650 38 5.77719650 39 5.84180449 40 5.94260654 41 5.94260654 42 6.04126297 43 6.04126297 44 6.06247755 45 6.06247755 46 6.16544703 47 6.16544703 48 6.56433260 49 6.56433260 50 7.38808543 51 8.07483750 52 8.07483750 53 8.09219776 54 8.09219776 55 8.18163536 56 8.18163536 57 8.51346324 58 8.51346324 59 8.52328201 60 9.22515664 61 9.60890429 62 9.70419029 63 9.70419029 64 9.72963157 65 9.72963157 66 9.82006675 67 9.95158669 68 10.01353879 69 22.70599324 70 23.29790745 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.00444514 2 0.12297905 3 0.31227620 4 0.40022990 5 0.47178046 6 0.47178046 7 0.61363142 8 0.66249241 9 0.66249241 10 0.94603333 11 1.22019892 12 1.26021605 13 1.67204514 14 1.80371375 15 1.80371375 16 1.95426137 17 1.95426137 18 1.96013167 19 1.96013167 20 2.02234191 21 2.02234191 22 2.19990108 23 2.19990108 24 2.24311143 25 2.43985920 26 2.61460194 27 2.61460194 28 3.09858176 29 3.13644915 30 3.48011899 31 4.42621914 32 4.42621914 33 4.55462567 34 4.55462567 35 4.66837354 36 4.79162293 37 5.81215275 38 5.81215275 39 5.87631574 40 5.97651315 41 5.97651315 42 6.07416952 43 6.07416952 44 6.09527106 45 6.09527106 46 6.19807044 47 6.19807044 48 6.59742571 49 6.59742571 50 7.42625440 51 8.12131975 52 8.12131975 53 8.13880039 54 8.13880039 55 8.22737681 56 8.22737681 57 8.55662345 58 8.55662345 59 8.56783073 60 9.26920092 61 9.67116330 62 9.74948387 63 9.74948387 64 9.77443107 65 9.77443107 66 9.86420230 67 9.99808467 68 10.06775459 69 22.71911618 70 23.31123073 Total CPU time for UHF = 1.317 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.125 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.650810 | 17.709442 | | 2 | 0.699688 | 19.039482 | | 3 | 0.832355 | 22.649540 | | 4 | 0.832355 | 22.649540 | | 5 | 0.851736 | 23.176912 | | 6 | 0.881361 | 23.983063 | | 7 | 0.975776 | 26.552223 | | 8 | 1.005692 | 27.366271 | | 9 | 1.005692 | 27.366271 | | 10 | 1.081281 | 29.423148 | | 11 | 1.081281 | 29.423148 | | 12 | 1.151534 | 31.334848 | | 13 | 1.219546 | 33.185549 | | 14 | 1.219546 | 33.185549 | | 15 | 1.334442 | 36.312022 | | 16 | 1.501567 | 40.859716 | | 17 | 1.571441 | 42.761097 | | 18 | 1.613647 | 43.909584 | | 19 | 1.769189 | 48.142079 | | 20 | 1.807851 | 49.194122 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -16.245782 0.120958| 0.258271 -1.033826| 0.954138 0.976324| -15.999355 -0.888390| | 2| -11.162646 3.346430| -0.016638 -0.671527| 0.965192 0.984149| -11.178705 2.685548| | 3| 6.176565 8.497468| -0.159168 -0.867551| 0.994253 0.973196| 6.018312 7.653171| | 4| 7.193412 10.890810| -0.142940 -1.270590| 0.994290 0.959438| 7.051288 9.671758| | 5| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202| | 6| 10.890197 12.837800| -0.388604 -0.694010| 0.987313 0.976353| 10.506523 12.160202| | 7| 14.041641 16.697761| -0.474495 -0.851729| 0.985309 0.967913| 13.574116 15.873362| | 8| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759| | 9| 16.225149 18.027337| -0.376099 -0.713180| 0.987550 0.961296| 15.853732 17.341759| | 10| 24.066029 25.742878| -0.476838 -0.967749| 0.727395 0.688336| 23.719180 25.076742| | 11| 30.553871 33.203304| -0.988505 -1.270757| 0.629030 0.645436| 29.932071 32.383111| | 12| 32.007524 34.292226| -0.948053 1.167428| 0.617884 0.082185| 31.421737 34.388170| | 13| 43.361512 45.498666| -0.447429 -0.502978| 0.623661 0.420977| 43.082467 45.286923| | 14| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372| | 15| 47.447980 49.081551| 0.828511 -2.654992| 0.161970 0.093477| 47.582174 48.833372| | 16| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408| | 17| 51.364252 53.178161| -1.340760 -0.548228| 0.652147 0.886042| 50.489880 52.692408| | 18| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464| | 19| 51.505880 53.337899| -0.409347 -1.580423| 0.895637 0.631752| 51.139254 52.339464| | 20| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233| | 21| 53.769372 55.030726| -0.412544 -0.491645| 0.918290 0.906128| 53.390537 54.585233| | 22| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998| | 23| 58.618741 59.862357| -0.685597 -0.811278| 0.944804 0.934771| 57.970987 59.103998| | 24| 58.967603 61.038171| -1.079251 -1.274689| 0.709662 0.579813| 58.201699 60.299090| | 25| 64.955175 66.391951| -0.828649 -1.379988| 0.512494 0.425616| 64.530498 65.804605| | 26| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647| | 27| 69.962348 71.146943| -1.377115 -1.485422| 0.685554 0.460001| 69.018263 70.463647| | 28| 82.148276 84.316704| 1.165902 1.151738| 0.332938 0.301143| 82.536449 84.663542| | 29| 83.607248 85.347128| 0.464690 0.477949| 0.443822 0.380226| 83.813488 85.528857| | 30| 93.153480 94.698861| 1.526301 1.176065| 0.217197 0.206685| 93.484988 94.941936| | 31| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324| | 32| 119.021626 120.443558| -0.536973 -0.519138| 0.776026 0.639972| 118.604921 120.111324| | 33| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666| | 34| 122.610620 123.937677| -0.396201 -1.605606| 0.413715 0.235432| 122.446705 123.559666| | 35| 125.592592 127.032915| -0.671594 -0.640485| 0.524057 0.525718| 125.240638 126.696200| | 36| 129.240388 130.386701| -0.876123 -0.896209| 0.714619 0.800164| 128.614294 129.669587| | 37| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699| | 38| 157.205524 158.156732| -0.101079 -0.878966| 0.626701 0.304941| 157.142178 157.888699| | 39| 158.963597 159.902696| -0.709087 -0.547407| 0.643585 0.826168| 158.507239 159.450446| | 40| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179| | 41| 161.706560 162.629206| -0.643142 -0.664136| 0.938113 0.929068| 161.103221 162.012179| | 42| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505| | 43| 164.391139 165.286572| -0.813532 -0.854666| 0.958382 0.956007| 163.611464 164.469505| | 44| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924| | 45| 164.968417 165.860774| -0.832181 -0.874526| 0.957191 0.954632| 164.171861 165.025924| | 46| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717| | 47| 167.770359 168.658087| -0.843779 -0.877599| 0.924358 0.909721| 166.990405 167.859717| | 48| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615| | 49| 178.624588 179.525098| -1.751600 -1.694021| 0.711322 0.703346| 177.378638 178.333615| | 50| 201.040045 202.078675| -2.869590 -2.439849| 0.128760 0.108168| 200.670555 201.814762| | 51| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467| | 52| 219.727520 220.992367| -2.202719 -2.323636| 0.818902 0.767289| 217.923708 219.209467| | 53| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358| | 54| 220.199917 221.468039| -2.070208 -2.361535| 0.514967 0.474980| 219.133827 220.346358| | 55| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795| | 56| 222.633638 223.878326| -2.686561 -3.052484| 0.586002 0.397555| 221.059307 222.664795| | 57| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361| | 58| 231.663134 232.837584| -1.850404 -2.254670| 0.339659 0.262222| 231.034628 232.246361| | 59| 231.930317 233.142549| -1.006718 -1.093108| 0.733249 0.752333| 231.192142 232.320168| | 60| 251.029298 252.227804| -1.552921 -1.029474| 0.492411 0.241491| 250.264623 251.979195| | 61| 261.471604 263.165758| -2.756515 -2.787382| 0.729388 0.308570| 259.461036 262.305655| | 62| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331| | 63| 264.064468 265.296969| -1.839369 -1.938667| 0.626858 0.619827| 262.911444 264.095331| | 64| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332| | 65| 264.756761 265.975817| -1.838607 -1.961253| 0.757589 0.713057| 263.363853 264.577332| | 66| 267.217627 268.418616| -1.747900 -1.805820| 0.902011 0.895195| 265.641001 266.802055| | 67| 270.796467 272.061742| -1.910976 -2.007943| 0.891930 0.881234| 269.092010 270.292273| | 68| 272.482269 273.957556| -2.339526 -2.177335| 0.282903 0.221228| 271.820410 273.475868| | 69| 617.861547 618.218640| -0.942750 -0.946026| 0.969385 0.969171| 616.947660 617.301779| | 70| 633.968353 634.330898| -1.978523 -1.984558| 0.725955 0.724481| 632.532035 632.893124| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.888390 eV UG0W0 HOMO-LUMO gap : -0.888390 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.004074 au RPA@UG0W0 correlation energy: -0.029774 au GM@UG0W0 total energy : -1.031128 au GM@UG0W0 correlation energy: -0.056828 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.048887 | -1.330274 | | 2 | 0.025557 | 0.695440 | | 3 | 0.266188 | 7.243338 | | 4 | 0.348622 | 9.486498 | | 5 | 0.397998 | 10.830072 | | 6 | 0.433513 | 11.796498 | | 7 | 0.500638 | 13.623064 | | 8 | 0.500638 | 13.623064 | | 9 | 0.596420 | 16.229405 | | 10 | 0.610191 | 16.604146 | | 11 | 0.610191 | 16.604146 | | 12 | 0.636261 | 17.313556 | | 13 | 0.660418 | 17.970890 | | 14 | 0.780574 | 21.240508 | | 15 | 0.780574 | 21.240508 | | 16 | 0.795793 | 21.654632 | | 17 | 0.904572 | 24.614651 | | 18 | 0.904572 | 24.614651 | | 19 | 1.024217 | 27.870365 | | 20 | 1.168363 | 31.792778 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -1.330274 eV f = 0.0000 = 0.0134 ------------------------------------------------------------- 1A -> 2B = 0.257250 1A -> 4B = -0.197095 2A -> 1B = -0.905732 2A -> 3B = -0.259632 ------------------------------------------------------------- Excitation n. 2: 0.695440 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.675740 1A -> 3B = -0.233630 2A -> 2B = 0.593482 2A -> 4B = -0.356321 ------------------------------------------------------------- Excitation n. 3: 7.243338 eV f = 0.0000 = 0.1583 ------------------------------------------------------------- 1A -> 1B = -0.641192 1A -> 3B = -0.161360 1A -> 7B = -0.111578 2A -> 2B = -0.735783 ------------------------------------------------------------- Excitation n. 4: 9.486498 eV f = 0.0000 = 0.3828 ------------------------------------------------------------- 1A -> 2B = -0.666850 1A -> 4B = 0.368994 2A -> 1B = -0.416864 2A -> 3B = 0.461890 2A -> 7B = -0.145633 ------------------------------------------------------------- Excitation n. 5: 10.830072 eV f = 0.0000 = 0.7395 ------------------------------------------------------------- 1A -> 2B = -0.574778 2A -> 3B = -0.791393 2A -> 7B = -0.179948 ------------------------------------------------------------- Excitation n. 6: 11.796498 eV f = 0.0000 = 0.9361 ------------------------------------------------------------- 1A -> 1B = 0.316658 1A -> 3B = -0.359661 2A -> 2B = -0.291944 2A -> 4B = -0.816324 ------------------------------------------------------------- Excitation n. 7: 13.623064 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.206015 2A -> 5B = 0.975702 ------------------------------------------------------------- Excitation n. 8: 13.623064 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.206015 2A -> 6B = -0.975702 ------------------------------------------------------------- Excitation n. 9: 16.229405 eV f = 0.0000 = 0.9577 ------------------------------------------------------------- 1A -> 1B = 0.175780 1A -> 3B = -0.871043 1A -> 7B = -0.132170 2A -> 2B = 0.110128 2A -> 4B = 0.418329 ------------------------------------------------------------- Excitation n. 10: 16.604146 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.775849 2A -> 8B = 0.597019 2A -> 9B = -0.177383 ------------------------------------------------------------- Excitation n. 11: 16.604146 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.775849 2A -> 8B = 0.177383 2A -> 9B = 0.597019 ------------------------------------------------------------- Excitation n. 12: 17.313556 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 2B = 0.378566 1A -> 4B = 0.517439 2A -> 3B = -0.122333 2A -> 7B = -0.748324 ------------------------------------------------------------- Excitation n. 13: 17.970890 eV f = 0.0000 = 0.8791 ------------------------------------------------------------- 1A -> 2B = -0.122739 1A -> 4B = -0.727627 1A -> 10B = -0.151294 2A -> 3B = 0.262525 2A -> 7B = -0.598770 ------------------------------------------------------------- Excitation n. 14: 21.240508 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.583782 1A -> 6B = 0.221519 2A -> 8B = -0.769509 2A -> 9B = -0.125606 ------------------------------------------------------------- Excitation n. 15: 21.240508 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.221519 1A -> 6B = 0.583782 2A -> 8B = 0.125606 2A -> 9B = -0.769509 ------------------------------------------------------------- Excitation n. 16: 21.654632 eV f = 0.0000 = 0.9634 ------------------------------------------------------------- 1A -> 3B = 0.134453 1A -> 7B = -0.917784 2A -> 10B = -0.344422 ------------------------------------------------------------- Excitation n. 17: 24.614651 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.951555 1A -> 9B = -0.210072 2A -> 5B = -0.195123 ------------------------------------------------------------- Excitation n. 18: 24.614651 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.210072 1A -> 9B = 0.951555 2A -> 6B = -0.195123 ------------------------------------------------------------- Excitation n. 19: 27.870365 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 7B = 0.338413 1A -> 11B = -0.110336 2A -> 10B = -0.925307 ------------------------------------------------------------- Excitation n. 20: 31.792778 eV f = 0.0000 = 0.9984 ------------------------------------------------------------- 1A -> 4B = 0.142073 1A -> 10B = -0.797731 1A -> 12B = 0.166656 2A -> 7B = 0.100882 2A -> 11B = -0.543203 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -0.9742998022 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.470 seconds Total CPU time for QuAcK = 18.013 seconds